CID 3049391

1,9-bis(4-(octylamino)-1-pyridinium)nonane dibromide

Structural Information

Molecular Formula
C35H62N4
SMILES
CCCCCCCCNC1=CC=[N+](C=C1)CCCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCCC
InChI
InChI=1S/C35H60N4/c1-3-5-7-9-14-18-26-36-34-22-30-38(31-23-34)28-20-16-12-11-13-17-21-29-39-32-24-35(25-33-39)37-27-19-15-10-8-6-4-2/h22-25,30-33H,3-21,26-29H2,1-2H3/p+2
InChIKey
IDVQBOFNTNHZSJ-UHFFFAOYSA-P
Compound name
N-octyl-1-[9-[4-(octylamino)pyridin-1-ium-1-yl]nonyl]pyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

538.49744 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.50472 248.7
[M+Na]+ 561.48666 261.8
[M+NH4]+ 556.53126 255.1
[M+K]+ 577.46060 250.0
[M-H]- 537.49016 256.1
[M+Na-2H]- 559.47211 254.5
[M]+ 538.49689 253.3
[M]- 538.49799 253.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.